ROL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C3 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O3 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.34Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.03Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| O3 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C15 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C15 | C14 | sing | 1.54Å | 1.44Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C14 | C13 | sing | 1.55Å | 1.42Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C13 | C12 | sing | 1.55Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| O2 | C16 | sing | 1.43Å | 1.45Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C10 | 119.8° | 120.1° |
| C6 | C5 | C3 | 119.4° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C5 | C6 | H61 | 119.1° | 120.0° |
| C10 | C5 | C3 | 120.8° | 119.9° |
| C5 | C10 | C9 | 120.6° | 120.2° |
| C5 | C10 | H101 | 117.6° | 120.0° |
| C5 | C3 | C2 | 115.2° | 111.0° |
| C5 | C3 | C4 | 115.4° | 111.0° |
| C5 | C3 | H31 | 99.1° | 110.8° |
| C7 | C6 | H61 | 120.4° | 120.0° |
| C6 | C7 | C8 | 119.3° | 119.8° |
| C6 | C7 | O3 | 125.6° | 120.1° |
| C8 | C7 | O3 | 115.0° | 120.1° |
| C7 | C8 | C9 | 120.2° | 119.9° |
| C7 | C8 | O2 | 115.8° | 120.1° |
| C7 | O3 | C11 | 119.4° | 106.8° |
| C9 | C8 | O2 | 124.0° | 120.0° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C8 | C9 | H91 | 118.1° | 120.1° |
| C8 | O2 | C16 | 116.9° | 106.8° |
| C10 | C9 | H91 | 122.2° | 120.0° |
| C9 | C10 | H101 | 121.8° | 119.9° |
| C2 | C3 | C4 | 103.0° | 101.8° |
| C2 | C3 | H31 | 112.4° | 111.0° |
| C3 | C2 | C1 | 103.8° | 104.2° |
| C3 | C2 | H21 | 114.3° | 110.5° |
| C3 | C2 | H22 | 114.3° | 110.4° |
| C4 | C3 | H31 | 112.2° | 111.0° |
| C3 | C4 | N1 | 103.4° | 105.5° |
| C3 | C4 | H41 | 114.6° | 110.3° |
| C3 | C4 | H42 | 114.5° | 110.2° |
| C1 | C2 | H21 | 114.4° | 110.5° |
| C1 | C2 | H22 | 114.4° | 110.5° |
| C2 | C1 | O1 | 126.0° | 124.9° |
| C2 | C1 | N1 | 108.6° | 110.2° |
| H21 | C2 | H22 | 96.1° | 110.5° |
| O1 | C1 | N1 | 125.3° | 124.9° |
| C1 | N1 | C4 | 112.7° | 111.3° |
| C1 | N1 | H1 | 123.7° | 124.4° |
| C4 | N1 | H1 | 123.7° | 124.4° |
| N1 | C4 | H41 | 114.5° | 110.3° |
| N1 | C4 | H42 | 114.5° | 110.2° |
| H41 | C4 | H42 | 95.9° | 110.3° |
| O3 | C11 | C15 | 107.1° | 110.1° |
| O3 | C11 | C12 | 109.6° | 110.0° |
| O3 | C11 | H111 | 109.9° | 110.0° |
| C15 | C11 | C12 | 106.0° | 106.6° |
| C15 | C11 | H111 | 113.2° | 110.0° |
| C11 | C15 | C14 | 105.7° | 106.6° |
| C11 | C15 | H151 | 113.7° | 110.0° |
| C11 | C15 | H152 | 113.7° | 110.0° |
| C12 | C11 | H111 | 110.9° | 110.1° |
| C11 | C12 | C13 | 105.6° | 104.2° |
| C11 | C12 | H121 | 113.7° | 110.5° |
| C11 | C12 | H122 | 113.6° | 110.5° |
| C14 | C15 | H151 | 113.6° | 110.1° |
| C14 | C15 | H152 | 113.6° | 110.0° |
| C15 | C14 | C13 | 111.6° | 104.2° |
| C15 | C14 | H141 | 111.4° | 110.5° |
| C15 | C14 | H142 | 111.4° | 110.5° |
| H151 | C15 | H152 | 96.8° | 110.0° |
| C13 | C14 | H141 | 111.5° | 110.5° |
| C13 | C14 | H142 | 111.4° | 110.5° |
| C14 | C13 | C12 | 108.0° | 102.7° |
| C14 | C13 | H131 | 112.7° | 110.8° |
| C14 | C13 | H132 | 112.7° | 110.8° |
| H141 | C14 | H142 | 98.9° | 110.5° |
| C12 | C13 | H131 | 112.7° | 110.7° |
| C12 | C13 | H132 | 112.8° | 110.7° |
| C13 | C12 | H121 | 113.6° | 110.5° |
| C13 | C12 | H122 | 113.6° | 110.4° |
| H131 | C13 | H132 | 97.7° | 110.8° |
| H121 | C12 | H122 | 96.9° | 110.6° |
| O2 | C16 | H161 | 116.9° | 109.5° |
| O2 | C16 | H162 | 109.5° | 109.4° |
| O2 | C16 | H163 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 100.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C10 | C3 | 176.1° | 180.0° |
| C5 | C6 | C7 | H61 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.5° | 0.4° |
| C5 | C6 | C7 | O3 | 178.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.0° |
| C6 | C5 | C10 | H101 | 179.7° | 180.0° |
| C6 | C5 | C3 | C2 | 123.9° | 124.5° |
| C6 | C5 | C3 | C4 | 116.2° | 123.1° |
| C6 | C5 | C3 | H31 | 3.7° | 0.7° |
| C10 | C5 | C6 | C7 | 0.3° | 0.3° |
| C10 | C5 | C6 | H61 | 179.7° | 180.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C5 | C10 | C9 | H101 | 180.0° | 179.9° |
| C5 | C10 | C9 | H91 | 179.6° | 180.0° |
| C10 | C5 | C3 | C2 | 60.0° | 55.5° |
| C10 | C5 | C3 | C4 | 59.9° | 56.9° |
| C10 | C5 | C3 | H31 | 179.8° | 179.3° |
| C3 | C5 | C6 | C7 | 176.4° | 179.8° |
| C3 | C5 | C6 | H61 | 3.6° | 0.0° |
| C3 | C5 | C10 | C9 | 176.3° | 180.0° |
| C3 | C5 | C10 | H101 | 3.6° | 0.1° |
| C5 | C3 | C2 | C4 | 126.4° | 118.1° |
| C5 | C3 | C2 | H31 | 112.6° | 123.7° |
| C5 | C3 | C4 | H31 | 112.5° | 123.7° |
| C5 | C3 | C2 | C1 | 153.2° | 142.9° |
| C5 | C3 | C2 | H21 | 81.5° | 98.4° |
| C5 | C3 | C2 | H22 | 27.9° | 24.2° |
| C5 | C3 | C4 | N1 | 154.6° | 143.6° |
| C5 | C3 | C4 | H41 | 29.3° | 24.6° |
| C5 | C3 | C4 | H42 | 80.1° | 97.5° |
| C6 | C7 | C8 | O3 | 178.6° | 179.6° |
| C6 | C7 | C8 | C9 | 0.7° | 0.4° |
| C6 | C7 | C8 | O2 | 178.6° | 179.7° |
| C6 | C7 | O3 | C11 | 58.7° | 6.6° |
| H61 | C6 | C7 | C8 | 179.5° | 179.8° |
| H61 | C6 | C7 | O3 | 1.0° | 0.2° |
| C7 | C8 | C9 | O2 | 179.1° | 179.8° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C7 | C8 | C9 | H91 | 179.4° | 179.8° |
| C8 | C7 | O3 | C11 | 119.8° | 173.9° |
| C7 | C8 | O2 | C16 | 101.1° | 179.8° |
| O3 | C7 | C8 | C9 | 179.3° | 180.0° |
| O3 | C7 | C8 | O2 | 0.1° | 0.2° |
| C7 | O3 | C11 | C15 | 113.7° | 158.3° |
| C7 | O3 | C11 | C12 | 131.7° | 84.5° |
| C7 | O3 | C11 | H111 | 9.6° | 36.8° |
| C8 | C9 | C10 | H91 | 179.9° | 180.0° |
| C8 | C9 | C10 | H101 | 179.5° | 180.0° |
| C9 | C8 | O2 | C16 | 79.7° | 0.0° |
| O2 | C8 | C9 | C10 | 178.5° | 180.0° |
| O2 | C8 | C9 | H91 | 1.5° | 0.0° |
| C8 | O2 | C16 | H161 | 180.0° | 180.0° |
| C8 | O2 | C16 | H162 | 54.8° | 60.0° |
| C8 | O2 | C16 | H163 | 54.8° | 60.0° |
| H91 | C9 | C10 | H101 | 0.5° | 0.1° |
| C2 | C3 | C4 | H31 | 121.1° | 118.2° |
| C3 | C2 | C1 | H21 | 125.3° | 118.7° |
| C3 | C2 | C1 | H22 | 125.2° | 118.6° |
| C3 | C2 | H21 | H22 | 120.2° | 122.5° |
| C3 | C2 | C1 | O1 | 166.7° | 163.8° |
| C3 | C2 | C1 | N1 | 15.6° | 16.2° |
| C2 | C3 | C4 | N1 | 28.3° | 25.4° |
| C2 | C3 | C4 | H41 | 97.0° | 93.6° |
| C2 | C3 | C4 | H42 | 153.6° | 144.4° |
| C4 | C3 | C2 | C1 | 26.7° | 24.8° |
| C4 | C3 | C2 | H21 | 152.0° | 143.5° |
| C4 | C3 | C2 | H22 | 98.5° | 93.9° |
| C3 | C4 | N1 | C1 | 20.3° | 17.0° |
| C3 | C4 | N1 | H41 | 125.3° | 119.1° |
| C3 | C4 | N1 | H42 | 125.3° | 119.0° |
| C3 | C4 | N1 | H1 | 159.7° | 163.0° |
| C3 | C4 | H41 | H42 | 120.4° | 122.0° |
| H31 | C3 | C2 | C1 | 94.3° | 93.4° |
| H31 | C3 | C2 | H21 | 31.0° | 25.3° |
| H31 | C3 | C2 | H22 | 140.5° | 147.9° |
| H31 | C3 | C4 | N1 | 92.9° | 92.7° |
| H31 | C3 | C4 | H41 | 141.9° | 148.2° |
| H31 | C3 | C4 | H42 | 32.4° | 26.2° |
| C1 | C2 | H21 | H22 | 120.3° | 122.7° |
| C2 | C1 | O1 | N1 | 177.4° | 180.0° |
| C2 | C1 | N1 | C4 | 3.0° | 0.4° |
| C2 | C1 | N1 | H1 | 177.0° | 179.6° |
| H21 | C2 | C1 | O1 | 41.4° | 45.1° |
| H21 | C2 | C1 | N1 | 140.9° | 134.9° |
| H22 | C2 | C1 | O1 | 68.1° | 77.6° |
| H22 | C2 | C1 | N1 | 109.6° | 102.4° |
| O1 | C1 | N1 | C4 | 174.8° | 179.6° |
| O1 | C1 | N1 | H1 | 5.2° | 0.4° |
| C1 | N1 | C4 | H1 | 180.0° | 180.0° |
| C1 | N1 | C4 | H41 | 105.0° | 102.0° |
| C1 | N1 | C4 | H42 | 145.6° | 136.0° |
| N1 | C4 | H41 | H42 | 120.4° | 121.9° |
| H1 | N1 | C4 | H41 | 75.0° | 78.0° |
| H1 | N1 | C4 | H42 | 34.4° | 44.0° |
| O3 | C11 | C15 | C12 | 117.0° | 119.3° |
| O3 | C11 | C15 | H111 | 121.2° | 121.4° |
| O3 | C11 | C12 | H111 | 121.5° | 121.3° |
| O3 | C11 | C15 | C14 | 106.6° | 119.2° |
| O3 | C11 | C15 | H151 | 128.1° | 121.4° |
| O3 | C11 | C15 | H152 | 18.6° | 0.0° |
| O3 | C11 | C12 | C13 | 98.9° | 142.9° |
| O3 | C11 | C12 | H121 | 26.4° | 24.3° |
| O3 | C11 | C12 | H122 | 135.9° | 98.5° |
| C15 | C11 | C12 | H111 | 123.3° | 119.3° |
| C11 | C15 | C14 | H151 | 125.3° | 119.3° |
| C11 | C15 | C14 | H152 | 125.3° | 119.3° |
| C11 | C15 | H151 | H152 | 119.6° | 121.4° |
| C11 | C15 | C14 | C13 | 0.1° | 23.7° |
| C11 | C15 | C14 | H141 | 125.2° | 142.3° |
| C11 | C15 | C14 | H142 | 125.4° | 95.1° |
| C15 | C11 | C12 | C13 | 16.4° | 23.6° |
| C15 | C11 | C12 | H121 | 141.7° | 95.0° |
| C15 | C11 | C12 | H122 | 108.8° | 142.2° |
| C12 | C11 | C15 | C14 | 10.4° | 0.0° |
| C12 | C11 | C15 | H151 | 114.9° | 119.3° |
| C12 | C11 | C15 | H152 | 135.7° | 119.3° |
| C11 | C12 | C13 | C14 | 16.9° | 37.9° |
| C11 | C12 | C13 | H121 | 125.3° | 118.6° |
| C11 | C12 | C13 | H122 | 125.2° | 118.7° |
| C11 | C12 | C13 | H131 | 142.1° | 80.4° |
| C11 | C12 | C13 | H132 | 108.4° | 156.2° |
| C11 | C12 | H121 | H122 | 119.6° | 122.7° |
| H111 | C11 | C15 | C14 | 132.2° | 119.4° |
| H111 | C11 | C15 | H151 | 6.9° | 0.0° |
| H111 | C11 | C15 | H152 | 102.6° | 121.4° |
| H111 | C11 | C12 | C13 | 139.7° | 95.7° |
| H111 | C11 | C12 | H121 | 95.1° | 145.6° |
| H111 | C11 | C12 | H122 | 14.5° | 22.9° |
| C14 | C15 | H151 | H152 | 119.5° | 121.4° |
| C15 | C14 | C13 | H141 | 125.3° | 118.6° |
| C15 | C14 | C13 | H142 | 125.3° | 118.8° |
| C15 | C14 | H141 | H142 | 117.3° | 122.6° |
| C15 | C14 | C13 | C12 | 10.7° | 38.0° |
| C15 | C14 | C13 | H131 | 136.0° | 80.3° |
| C15 | C14 | C13 | H132 | 114.6° | 156.3° |
| H151 | C15 | C14 | C13 | 125.4° | 95.7° |
| H151 | C15 | C14 | H141 | 0.1° | 23.0° |
| H151 | C15 | C14 | H142 | 109.3° | 145.6° |
| H152 | C15 | C14 | C13 | 125.2° | 142.9° |
| H152 | C15 | C14 | H141 | 109.5° | 98.4° |
| H152 | C15 | C14 | H142 | 0.1° | 24.2° |
| C13 | C14 | H141 | H142 | 117.3° | 122.6° |
| C14 | C13 | C12 | H131 | 125.3° | 118.3° |
| C14 | C13 | C12 | H132 | 125.2° | 118.3° |
| C14 | C13 | H131 | H132 | 118.6° | 123.4° |
| C14 | C13 | C12 | H121 | 142.1° | 80.7° |
| C14 | C13 | C12 | H122 | 108.3° | 156.6° |
| H141 | C14 | C13 | C12 | 114.6° | 156.6° |
| H141 | C14 | C13 | H131 | 10.7° | 38.3° |
| H141 | C14 | C13 | H132 | 120.2° | 85.1° |
| H142 | C14 | C13 | C12 | 136.0° | 80.8° |
| H142 | C14 | C13 | H131 | 98.8° | 160.9° |
| H142 | C14 | C13 | H132 | 10.7° | 37.5° |
| C12 | C13 | H131 | H132 | 118.7° | 123.3° |
| C13 | C12 | H121 | H122 | 119.6° | 122.6° |
| H131 | C13 | C12 | H121 | 92.6° | 161.0° |
| H131 | C13 | C12 | H122 | 16.9° | 38.3° |
| H132 | C13 | C12 | H121 | 16.9° | 37.6° |
| H132 | C13 | C12 | H122 | 126.4° | 85.1° |
| O2 | C16 | H161 | H162 | 125.2° | 120.0° |
| O2 | C16 | H161 | H163 | 125.3° | 120.0° |
| O2 | C16 | H162 | H163 | 115.3° | 120.0° |
| H161 | C16 | H162 | H163 | 115.3° | 120.0° |
